2-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol

• ChemBase编号: 401353
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C21H27FN2O3/c1-27-20-7-4-17(21(26)12-20)14-23-9-10-24(19(15-23)8-11-25)13-16-2-5-18(22)6-3-16/h2-7,12,19,25-26H,8-11,13-15H2,1H3
• InChIKey: KQPBCCWHBCNIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• IUPAC传统名: 2-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-5-methoxyphenol
• 别名: 2-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.992921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14055917
• LogD (pH = 7.4): 1.5877829
• Log P: 1.9914896
• 摩尔折射率: 104.7518 cm^3
• 极化性: 40.36847 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.3
• LOG S: -1.46
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6